Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys

Singh, Prashant; Marshal, Amalraj; Smirnov, A. V.; Sharma, Aayush; Balasubramanian, Ganesh; Pradeep, K. G.; Johnson, Duane D.

doi:10.1103/PhysRevMaterials.3.075002

Title: Tuning phase stability and short-range order through Al doping in ${(CoCrFeMn)}_{100 - x} A l_{x}$ high-entropy alloys

Journal Article · 08 July 2019 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.3.075002 · OSTI ID:1542874

Singh, Prashant ^[1]; Marshal, Amalraj ^[2]; Smirnov, A. V. ^[1]; Sharma, Aayush ^[1]; Balasubramanian, Ganesh ^[3]; Pradeep, K. G. ^[4]; Johnson, Duane D. ^[5]

Ames Lab., Ames, IA (United States)
RWTH Aachen Univ. (Germany)
Lehigh Univ., Bethlehem, PA (United States)
RWTH Aachen Univ. (Germany); Indian Inst. of Technology (IIT), Madras (India)
Ames Lab. and Iowa State Univ., Ames, IA (United States)

For ${(CoCrFeMn)}_{100 - x} A l_{x}$ high-entropy alloys, we report on the phase evolution with increasing Al content ( 0 ≤ x ≤ 20 at.%). From first-principles theory, aluminum doping drives the alloy structurally from fcc to bcc separated by a narrow two-phase region (fcc+bcc), which is well supported by our experiments. Using KKR-CPA electronic-structure calculations, we highlight the effect of Al doping on the formation enthalpy (alloy stability) and electronic dispersion of ${(CoCrFeMn)}_{100 - x} A l_{x}$ alloys. As chemical short-range order indicates the nascent local order, and entropy changes, as well as expected low-temperature ordering behavior, we use KKR-CPA-based thermodynamic linear response to predict the chemical ordering behavior of arbitrary complex solid-solution alloys—an ideal approach for predictive design of high-entropy alloys. The predictions confirm our present experimental findings and other reported ones.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358; N00014-16-1-2548

OSTI ID:: 1542874

Alternate ID(s):: OSTI ID: 1546452

Report Number(s):: IS-J-9970; PRMHAR

Journal Information:: Physical Review Materials, Vol. 3, Issue 7; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (41)

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes Yeh, J.-W.; Chen, S.-K.; Lin, S.-J. Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303 https://doi.org/10.1002/adem.200300567	journal	May 2004
Microstructures and properties of high-entropy alloys Zhang, Yong; Zuo, Ting Ting; Tang, Zhi Progress in Materials Science, Vol. 61 https://doi.org/10.1016/j.pmatsci.2013.10.001	journal	April 2014
High-Entropy Alloys Gao, Michael C.; Yeh, Jien-Wei; Liaw, Peter K. https://doi.org/10.1007/978-3-319-27013-5	book	January 2016
A fracture-resistant high-entropy alloy for cryogenic applications Gludovatz, B.; Hohenwarter, A.; Catoor, D. Science, Vol. 345, Issue 6201 https://doi.org/10.1126/science.1254581	journal	September 2014
Microstructure and room temperature properties of a high-entropy TaNbHfZrTi alloy Senkov, O. N.; Scott, J. M.; Senkova, S. V. Journal of Alloys and Compounds, Vol. 509, Issue 20 https://doi.org/10.1016/j.jallcom.2011.02.171	journal	May 2011
Hexagonal High-entropy Alloys Feuerbacher, Michael; Heidelmann, Markus; Thomas, Carsten Materials Research Letters, Vol. 3, Issue 1 https://doi.org/10.1080/21663831.2014.951493	journal	August 2014
The high-entropy alloys with high hardness and soft magnetic property prepared by mechanical alloying and high-pressure sintering Yu, P. F.; Zhang, L. J.; Cheng, H. Intermetallics, Vol. 70 https://doi.org/10.1016/j.intermet.2015.11.005	journal	March 2016
Development of a new high entropy alloy for wear resistance: FeCoCrNiW0.3 and FeCoCrNiW0.3+ 5 at.% of C Poletti, Marco Gabriele; Fiore, Gianluca; Gili, Flavia Materials & Design, Vol. 115 https://doi.org/10.1016/j.matdes.2016.11.027	journal	February 2017
Fatigue behavior of Al0.5CoCrCuFeNi high entropy alloys Hemphill, M. A.; Yuan, T.; Wang, G. Y. Acta Materialia, Vol. 60, Issue 16 https://doi.org/10.1016/j.actamat.2012.06.046	journal	September 2012
Nanocrystalline High-Entropy Alloys: A New Paradigm in High-Temperature Strength and Stability Zou, Yu; Wheeler, Jeffrey M.; Ma, Huan Nano Letters, Vol. 17, Issue 3 https://doi.org/10.1021/acs.nanolett.6b04716	journal	February 2017
Relative effects of enthalpy and entropy on the phase stability of equiatomic high-entropy alloys Otto, F.; Yang, Y.; Bei, H. Acta Materialia, Vol. 61, Issue 7 https://doi.org/10.1016/j.actamat.2013.01.042	journal	April 2013
Oxidation of CoCrFeMnNi High Entropy Alloys Holcomb, Gordon R.; Tylczak, Joseph; Carney, Casey JOM, Vol. 67, Issue 10 https://doi.org/10.1007/s11837-015-1517-2	journal	June 2015
Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys Granberg, F.; Nordlund, K.; Ullah, Mohammad W. Physical Review Letters, Vol. 116, Issue 13 https://doi.org/10.1103/PhysRevLett.116.135504	journal	April 2016
Effects of annealing treatment on phase composition and microstructure of CoCrFeNiTiAlx high-entropy alloys Zhang, Kuibao; Fu, Zhengyi Intermetallics, Vol. 22 https://doi.org/10.1016/j.intermet.2011.10.010	journal	March 2012
Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy Santodonato, Louis J.; Zhang, Yang; Feygenson, Mikhail Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms6964	journal	January 2015
Microstructure, thermophysical and electrical properties in AlxCoCrFeNi (0≤x≤2) high-entropy alloys Chou, Hsuan-Ping; Chang, Yee-Shyi; Chen, Swe-Kai Materials Science and Engineering: B, Vol. 163, Issue 3 https://doi.org/10.1016/j.mseb.2009.05.024	journal	July 2009
Decomposition of the single-phase high-entropy alloy CrMnFeCoNi after prolonged anneals at intermediate temperatures Otto, F.; Dlouhý, A.; Pradeep, K. G. Acta Materialia, Vol. 112 https://doi.org/10.1016/j.actamat.2016.04.005	journal	June 2016
Atomic short-range order and incipient long-range order in high-entropy alloys Singh, Prashant; Smirnov, A. V.; Johnson, D. D. Physical Review B, Vol. 91, Issue 22 https://doi.org/10.1103/PhysRevB.91.224204	journal	June 2015
Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy Sharma, Aayush; Singh, Prashant; Johnson, Duane D. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep31028	journal	August 2016
Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation Johnson, D. D.; Nicholson, D. M.; Pinski, F. J. Physical Review Letters, Vol. 56, Issue 19 https://doi.org/10.1103/PhysRevLett.56.2088	journal	May 1986
Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin Singh, Prashant; Smirnov, A. V.; Johnson, Duane D. Physical Review Materials, Vol. 2, Issue 5 https://doi.org/10.1103/PhysRevMaterials.2.055004	journal	May 2018
Chemically Mediated Quantum Criticality in NbFe 2 Alam, Aftab; Johnson, D. D. Physical Review Letters, Vol. 107, Issue 20 https://doi.org/10.1103/PhysRevLett.107.206401	journal	November 2011
Inclusion of charge correlations in calculations of the energetics and electronic structure for random substitutional alloys Johnson, D. D.; Pinski, F. J. Physical Review B, Vol. 48, Issue 16 https://doi.org/10.1103/PhysRevB.48.11553	journal	October 1993
Self‐consistent electronic structure of disordered Fe _0.65 Ni _0.35 Johnson, D. D.; Pinski, F. J.; Stocks, G. M. Journal of Applied Physics, Vol. 57, Issue 8 https://doi.org/10.1063/1.335199	journal	April 1985
Libxc: A library of exchange and correlation functionals for density functional theory Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias Computer Physics Communications, Vol. 183, Issue 10 https://doi.org/10.1016/j.cpc.2012.05.007	journal	October 2012
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
A first-principles theory of ferromagnetic phase transitions in metals Gyorffy, B. L.; Pindor, A. J.; Staunton, J. Journal of Physics F: Metal Physics, Vol. 15, Issue 6 https://doi.org/10.1088/0305-4608/15/6/018	journal	June 1985
Design of high-strength refractory complex solid-solution alloys Singh, Prashant; Sharma, Aayush; Smirnov, A. V. npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0072-0	journal	March 2018
Compositional short-range ordering in metallic alloys: Band-filling, charge-transfer, and size effects from a first-principles all-electron Landau-type theory Staunton, J. B.; Johnson, D. D.; Pinski, F. J. Physical Review B, Vol. 50, Issue 3 https://doi.org/10.1103/PhysRevB.50.1450	journal	July 1994
First-principles all-electron theory of atomic short-range ordering in metallic alloys: D 0 22 - versus L 1 2 -like correlations Johnson, D. D.; Staunton, J. B.; Pinski, F. J. Physical Review B, Vol. 50, Issue 3 https://doi.org/10.1103/PhysRevB.50.1473	journal	July 1994
Structural, magnetic, and defect properties of Co-Pt-type magnetic-storage alloys: Density-functional theory study of thermal processing effects Alam, Aftab; Kraczek, Brent; Johnson, D. D. Physical Review B, Vol. 82, Issue 2 https://doi.org/10.1103/PhysRevB.82.024435	journal	July 2010
First-principles theory of dilute magnetic semiconductors Sato, K.; Bergqvist, L.; Kudrnovský, J. Reviews of Modern Physics, Vol. 82, Issue 2 https://doi.org/10.1103/RevModPhys.82.1633	journal	May 2010
Phase separation in equiatomic AlCoCrFeNi high-entropy alloy Manzoni, A.; Daoud, H.; Völkl, R. Ultramicroscopy, Vol. 132 https://doi.org/10.1016/j.ultramic.2012.12.015	journal	September 2013
Single-crystal growth of a FeCoCrMnAl high-entropy alloy Feuerbacher, M.; Würtz, E.; Kovács, A. Materials Research Letters, Vol. 5, Issue 2 https://doi.org/10.1080/21663831.2016.1234516	journal	August 2016
Effects of Al addition on structural evolution and tensile properties of the FeCoNiCrMn high-entropy alloy system He, J. Y.; Liu, W. H.; Wang, H. Acta Materialia, Vol. 62 https://doi.org/10.1016/j.actamat.2013.09.037	journal	January 2014
Combinatorial synthesis of high entropy alloys: Introduction of a novel, single phase, body-centered-cubic FeMnCoCrAl solid solution Marshal, A.; Pradeep, K. G.; Music, D. Journal of Alloys and Compounds, Vol. 691 https://doi.org/10.1016/j.jallcom.2016.08.326	journal	January 2017
Effects of AL addition on microstructure and mechanical properties of AlxCoCrFeNi High-entropy alloy Yang, Tengfei; Xia, Songqin; Liu, Shi Materials Science and Engineering: A, Vol. 648 https://doi.org/10.1016/j.msea.2015.09.034	journal	November 2015
Microstructural development in equiatomic multicomponent alloys Cantor, B.; Chang, I. T. H.; Knight, P. Materials Science and Engineering: A, Vol. 375-377 https://doi.org/10.1016/j.msea.2003.10.257	journal	July 2004
First-principles prediction of phase-segregating alloy phase diagrams and a rapid design estimate of their transition temperatures Zarkevich, N. A.; Tan, Teck L.; Johnson, D. D. Physical Review B, Vol. 75, Issue 10 https://doi.org/10.1103/PhysRevB.75.104203	journal	March 2007
Atomic-scale compositional characterization of a nanocrystalline AlCrCuFeNiZn high-entropy alloy using atom probe tomography Pradeep, K. G.; Wanderka, N.; Choi, P. Acta Materialia, Vol. 61, Issue 12 https://doi.org/10.1016/j.actamat.2013.04.059	journal	July 2013
Chemically-Mediated quantum criticality in NbFe_2 Alam, Aftab; Johnson, D. D. arXiv https://doi.org/10.48550/arxiv.1111.1399	text	January 2011

Cited By (1)

Effect of Solution Treatment on the Shape Memory Functions of (TiZrHf)50Ni25Co10Cu15 High Entropy Shape Memory Alloy Lee, Hao-Chen; Chen, Yue-Jin; Chen, Chih-Hsuan Entropy, Vol. 21, Issue 10 https://doi.org/10.3390/e21101027	journal	October 2019